Particle-mesh Ewald approach

Toukmaji A, Sagui C, Board J, Darden T (2000) Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions. J Chem Phys 113(24) 10913—10927... 

Efficient Particle-Mesh Ewald Based Approach to Fixed and Induced Dipolar Interactions. 

The limit E exists and has as its value that of the Ewald method minus the dipole term [16]. Starting from this convergence factor approach, Strebel and Sperb constructed a method of computational order 0(A / ) or, with a more clever algorithm, (P(AllogAl), MMM [15]. Unlike the particle mesh Ewald methods, no mesh is introduced, so that no interpolation errors occur, and it is comparatively easy to find error estimates for the method. Consequently, this method allows much higher precisions compared to P M or (S)PME. 

An alternative to truncation of any kind is the use of Ewald Sums, as originally introduced to calculate the lattice energy of ionic crystals. A fast algorithm, "Particle Mesh Ewald (PME)" (23), has recently been devised which makes this approach viable in full-scale MD on macromolecules in solvent. The initial round of PME simulations on DNA demonstrated a higher degree of stability and less deviation from the starting structure (24, 25). The accuracy of the... 

The original literature on particle mesh routines is usually not easy to digest for the nonspedaHst. It is obscured by the fact that various authors approach the problem from different directions and use different notations. There exist three mesh implementations of the Ewald smn—similar in spirit but different in detail. The oldest is the original particle-particle-particle mesh (P M) method of Hockney and Eastwood [40], and then there are two variants, namely, the particle mesh Ewald (PME) method of Darden et aL [41] and an extension of the latter by Essmann et al. [42], which is usually referred to as the smooth particle mesh Ewald (SPME) method. 

Dynamics Simulations of Nucleic Acids). Recently, the most promising approach directed toward accurate treatment of the long range electrostatic effects seems to be the particle mesh Ewald (PME) method see Molecular Dynamics Techniques and Applications to Proteins). 

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